N-[2-[4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide

C28H27N7O — CID 42099776

IUPACN-[2-[4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide
SMILESO=C(NCCn1ncc2c(N3CCN(c4ccccc4)CC3)ncnc21)c1ccc2ccccc2c1
InChIInChI=1S/C28H27N7O/c36-28(23-11-10-21-6-4-5-7-22(21)18-23)29-12-13-35-27-25(19-32-35)26(30-20-31-27)34-16-14-33(15-17-34)24-8-2-1-3-9-24/h1-11,18-20H,12-17H2,(H,29,36)
InChIKeyBEURIEYSKBYFBD-UHFFFAOYSA-N
MW477.57 g/mol
LogP3.74
Rot. Bonds6

About N-[2-[4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide

N-[2-[4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide (PubChem CID 42099776) has the molecular formula C28H27N7O and a molecular weight of 477.57 g/mol. Its IUPAC name is N-[2-[4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide
PubChem CID42099776
Molecular FormulaC28H27N7O
Molecular Weight477.57 g/mol
Exact Mass477.23
IUPAC NameN-[2-[4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide
SMILESO=C(NCCn1ncc2c(N3CCN(c4ccccc4)CC3)ncnc21)c1ccc2ccccc2c1
InChIInChI=1S/C28H27N7O/c36-28(23-11-10-21-6-4-5-7-22(21)18-23)29-12-13-35-27-25(19-32-35)26(30-20-31-27)34-16-14-33(15-17-34)24-8-2-1-3-9-24/h1-11,18-20H,12-17H2,(H,29,36)
InChIKeyBEURIEYSKBYFBD-UHFFFAOYSA-N
XLogP3.74
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide?
The IUPAC name of N-[2-[4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide (CID 42099776) is N-[2-[4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[2-[4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[2-[4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide is O=C(NCCn1ncc2c(N3CCN(c4ccccc4)CC3)ncnc21)c1ccc2ccccc2c1.
What is the InChIKey of N-[2-[4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide?
The InChIKey is BEURIEYSKBYFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O/c36-28(23-11-10-21-6-4-5-7-22(21)18-23)29-12-13-35-27-25(19-32-35)26(30-20-31-27)34-16-14-33(15-17-34)24-8-2-1-3-9-24/h1-11,18-20H,12-17H2,(H,29,36).
What are the key properties of N-[2-[4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide?
N-[2-[4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide has a molecular weight of 477.57 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide is sourced from PubChem (CID 42099776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).